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NCID-ZINC05552826

 MMsINC code: MMs02474697
Type: Neutral
Formula: C16H19NO2
SMILES:   O(\N=C(/C)\c1ccccc1)C=1CC(CC(=O)C=1)(C)C
InChI:   InChI=1/C16H19NO2/c1-12(13-7-5-4-6-8-13)17-19-15-9-14(18)10-16(2,3)11-15/h4-9H,10-11H2,1-3H3/b17-12-

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Potential Energy
Epot(MMFF94)=87.6588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -3.88078  SlogP: 3.7002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0809187  Sterimol/B1: 2.26671  Sterimol/B2: 3.1605  Sterimol/B3: 3.72519
  Sterimol/B4: 7.40356  Sterimol/L: 13.7484 
 
 Surface and Volume Properties
  Accessible surface: 503.7  Positive charged surface: 306.97  Negative charged surface: 196.73  Volume: 265.75
  Hydrophobic surface: 413.477  Hydrophilic surface: 90.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.